1-{1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}-2-methylpropan-1-ol

• ChemBase编号: 456259
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2CCC(C(C(C)C)O)CC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)N1CCC(CC1)C(C(C)C)O
• InChI: InChI=1S/C25H38N4O2/c1-5-31-21-6-7-23-22(16-21)18(4)26-25(27-23)29-14-10-20(11-15-29)28-12-8-19(9-13-28)24(30)17(2)3/h6-7,16-17,19-20,24,30H,5,8-15H2,1-4H3
• InChIKey: CVXZSGWURFVBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}-2-methylpropan-1-ol
• IUPAC传统名: 1-{1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}-2-methylpropan-1-ol
• 别名: 1-[1'-(6-ethoxy-4-methyl-2-quinazolinyl)-1,4'-bipiperidin-4-yl]-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.708984
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37562636
• LogD (pH = 7.4): 1.9553608
• Log P: 3.651936
• 摩尔折射率: 126.3862 cm^3
• 极化性: 49.791855 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.52
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3